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Compound Detail

CHEMBL1337227

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O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1337227
Phase Preclinical
Structure Type MOL
InChI Key PNDJSCUNXBXHJX-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

324.2
MW (Da)
2.14
ALogP
4
HBA
0
HBD
55.2
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11Cl2N3O2
MW 324.17
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -2.09

Activity Summary

IC50 5 meas. best 5.79
EC50 4 meas. best 5.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 5.79 5.79 1639.0 1
Unchecked
CHEMBL612545
 EC50 5.61 5.2925 2461.0 4
Kappa-type opioid receptor
CHEMBL237
 IC50 5.55 5.405 2845.0 2
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 5.26 5.26 5509.0 1
Delta-type opioid receptor
CHEMBL236
 IC50 4.83 4.83 14665.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 4 IC50 = 1639.0 nM 5.79 PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... -
Unchecked EC50 = 2461.0 nM 5.61 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Kappa-type opioid receptor IC50 = 2845.0 nM 5.55 PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Re... -
Unchecked EC50 = 4506.0 nM 5.35 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Sphingosine 1-phosphate receptor 1 IC50 = 5509.0 nM 5.26 PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C... -
Kappa-type opioid receptor IC50 = 5510.0 nM 5.26 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
Unchecked EC50 = 7567.0 nM 5.12 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 8120.0 nM 5.09 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Delta-type opioid receptor IC50 = 14665.0 nM 4.83 PUBCHEM_BIOASSAY: HTS Image-Based Screen for Antagonists of the DOR Receptor. (C... -

Literature References

PubMed DOI Target Context # Activities
30523084 10.1126/science.aat9446 Plasmodium berghei 4
30523084 10.1126/science.aat9446 HepG2-CD81 2

Data from ChEMBL 36 via Core Engine